N-[(1R,2R)-2-bromo-1-ethoxy-2-phenylethyl]-N-methylbenzenesulfonamide

C17H20BrNO3S — CID 102197667

IUPACN-[(1R,2R)-2-bromo-1-ethoxy-2-phenylethyl]-N-methylbenzenesulfonamide
SMILESCCO[C@H]([C@H](Br)c1ccccc1)N(C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H20BrNO3S/c1-3-22-17(16(18)14-10-6-4-7-11-14)19(2)23(20,21)15-12-8-5-9-13-15/h4-13,16-17H,3H2,1-2H3/t16-,17-/m1/s1
InChIKeyRYKIPYVRDAXBDC-IAGOWNOFSA-N
MW398.32 g/mol
LogP3.81
Rot. Bonds7

About N-[(1R,2R)-2-bromo-1-ethoxy-2-phenylethyl]-N-methylbenzenesulfonamide

N-[(1R,2R)-2-bromo-1-ethoxy-2-phenylethyl]-N-methylbenzenesulfonamide (PubChem CID 102197667) has the molecular formula C17H20BrNO3S and a molecular weight of 398.32 g/mol. Its IUPAC name is N-[(1R,2R)-2-bromo-1-ethoxy-2-phenylethyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1R,2R)-2-bromo-1-ethoxy-2-phenylethyl]-N-methylbenzenesulfonamide
PubChem CID102197667
Molecular FormulaC17H20BrNO3S
Molecular Weight398.32 g/mol
Exact Mass397.03
IUPAC NameN-[(1R,2R)-2-bromo-1-ethoxy-2-phenylethyl]-N-methylbenzenesulfonamide
SMILESCCO[C@H]([C@H](Br)c1ccccc1)N(C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H20BrNO3S/c1-3-22-17(16(18)14-10-6-4-7-11-14)19(2)23(20,21)15-12-8-5-9-13-15/h4-13,16-17H,3H2,1-2H3/t16-,17-/m1/s1
InChIKeyRYKIPYVRDAXBDC-IAGOWNOFSA-N
XLogP3.81
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.32
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-methyl-N-(1-phenylethyl)benzenesulfonamide
CID 23331017
(1-bromo-2,2-diethoxyethyl)benzene
CID 14140193
N-methyl-N-pentan-2-ylbenzenesulfonamide
CID 60763176
N-[1-(4-bromophenyl)ethyl]-N-methylbenzenesulfonamide
CID 102147308
N-(3-hydroxy-1-phenylpropyl)-N-methylbenzenesulfonamide
CID 69444505
N-(4-aminobutan-2-yl)-N-methylbenzenesulfonamide
CID 63225180
N-(bromomethyl)-N-methylbenzenesulfonamide
CID 66916911
4-bromo-N-[(4-fluorophenyl)-phenylmethyl]-N-methylbenzenesulfonamide
CID 138999298
2,2-diethoxyethylsulfonylbenzene
CID 11436831
[(2S)-2-[benzenesulfonyl(methyl)amino]-3-methylbutyl] methanesulfonate
CID 10830623
3-bromo-N-methyl-N-(1-phenylethyl)benzenesulfonamide
CID 46557682
N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-N-methylbenzenesulfonamide
CID 10683545

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-2-bromo-1-ethoxy-2-phenylethyl]-N-methylbenzenesulfonamide?
The IUPAC name of N-[(1R,2R)-2-bromo-1-ethoxy-2-phenylethyl]-N-methylbenzenesulfonamide (CID 102197667) is N-[(1R,2R)-2-bromo-1-ethoxy-2-phenylethyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[(1R,2R)-2-bromo-1-ethoxy-2-phenylethyl]-N-methylbenzenesulfonamide?
The canonical SMILES for N-[(1R,2R)-2-bromo-1-ethoxy-2-phenylethyl]-N-methylbenzenesulfonamide is CCO[C@H]([C@H](Br)c1ccccc1)N(C)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-[(1R,2R)-2-bromo-1-ethoxy-2-phenylethyl]-N-methylbenzenesulfonamide?
The InChIKey is RYKIPYVRDAXBDC-IAGOWNOFSA-N. The full InChI is InChI=1S/C17H20BrNO3S/c1-3-22-17(16(18)14-10-6-4-7-11-14)19(2)23(20,21)15-12-8-5-9-13-15/h4-13,16-17H,3H2,1-2H3/t16-,17-/m1/s1.
What are the key properties of N-[(1R,2R)-2-bromo-1-ethoxy-2-phenylethyl]-N-methylbenzenesulfonamide?
N-[(1R,2R)-2-bromo-1-ethoxy-2-phenylethyl]-N-methylbenzenesulfonamide has a molecular weight of 398.32 g/mol, XLogP of 3.81, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-2-bromo-1-ethoxy-2-phenylethyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 102197667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).